Chemical Components in the PDB

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W37 : Summary

Code

W37

One-letter code

X

Molecule name

N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-{[1-(4-bromophenyl)isoquinolin-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
OpenEye OEToolkits 1.5.0 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enyl-hexan-1-amine

Formula

C25 H29 Br N2 O

Formal charge

0

Molecular weight

453.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc3ccc(c2nccc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3
SMILES CACTVS 3.341 CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C
SMILES OpenEye OEToolkits 1.5.0 CN(CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C
Canonical SMILES CACTVS 3.341 CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@](CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C

IUPAC InChI

InChI=1S/C25H29BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-15,19H,1,4-7,16-18H2,2H3

IUPAC InChI key

PPLTVWUUFGVURW-UHFFFAOYSA-N
W37

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned